Information card for entry 4022690

Structure parameters

• Common name: try
• Formula: C7 H6 Cl2 N2 O
• Calculated formula: C7 H6 Cl2 N2 O
• SMILES: Clc1nc(Cl)c(=O)n2CCCc12
• Title of publication: Synthesis of 2(1H)-Pyrazinone Phosphonates via an Arbuzov-type Reaction
• Authors of publication: Jo Alen; Liliana Dobrzańska; Wim M. De Borggraeve; Frans Compernolle
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1055 - 1057
• a: 8.0839 ± 0.0017 Å
• b: 13.697 ± 0.003 Å
• c: 7.4042 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 819.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No